2-[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H28N2O3S — CID 17093222

IUPAC2-[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC(C)(C)c1ccc(OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChIInChI=1S/C22H28N2O3S/c1-4-22(2,3)14-9-11-15(12-10-14)27-13-18(25)24-21-19(20(23)26)16-7-5-6-8-17(16)28-21/h9-12H,4-8,13H2,1-3H3,(H2,23,26)(H,24,25)
InChIKeyGCNDMXBIXXIATO-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.43
Rot. Bonds7

About 2-[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 17093222) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 2-[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID17093222
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name2-[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC(C)(C)c1ccc(OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChIInChI=1S/C22H28N2O3S/c1-4-22(2,3)14-9-11-15(12-10-14)27-13-18(25)24-21-19(20(23)26)16-7-5-6-8-17(16)28-21/h9-12H,4-8,13H2,1-3H3,(H2,23,26)(H,24,25)
InChIKeyGCNDMXBIXXIATO-UHFFFAOYSA-N
XLogP4.43
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-[[2-(4-chlorophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1083003
2-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 732279
2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3153458
ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 987080
2-[[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 9113456
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate
CID 7950749
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
CID 2115735
methyl 2-[[2-(4-methoxyphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 978706
methyl 2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5118263
methyl 2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051175
(6S)-6-tert-butyl-2-[[2-(4-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 124522917
ethyl 2-[[2-[4-(cyclohexylcarbamoyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2966951

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 17093222) is 2-[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCC(C)(C)c1ccc(OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1.
What is the InChIKey of 2-[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is GCNDMXBIXXIATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-4-22(2,3)14-9-11-15(12-10-14)27-13-18(25)24-21-19(20(23)26)16-7-5-6-8-17(16)28-21/h9-12H,4-8,13H2,1-3H3,(H2,23,26)(H,24,25).
What are the key properties of 2-[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 400.54 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 17093222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).